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Ti(VS2)2

Alexandria ALEX

Alex-ID: agm036634243 · Space group: Cm (#8)

Basic Information

Formula
Ti(VS2)2
Alex-ID
agm036634243
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
113.04
ų
Cell a
6.5780
Å
Cell b
6.5780
Å
Cell c
5.9980
Å
α angle
64.60
°
β angle
115.40
°
γ angle
150.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(VS2)2
Ti
1.00 · 14.3%
V
2.00 · 28.6%
S
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-1.5015
eV/atom
Corrected total energy
-53.1522
eV
Raw total energy
-50.4984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0266
eV
DOS at Fermi level
4.7660
Total magnetisation
2.6083
μB

Additional Information

Prototype ID

AB2C4_322_spg139

Decomposition

Ti3S4 V3S4

Computed at

2025-04-19 08:05:45

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm036634243).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm036634243
data_agm036634243
_cell_length_a     6.57799
_cell_length_b     6.57799
_cell_length_c     5.99804
_cell_angle_alpha  64.59613
_cell_angle_beta   115.40387
_cell_angle_gamma  150.93110
_cell_volume       113.03835
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ti1 Ti 0.25780 0.74220 0.30065 1.00000
  V1 V 0.00016 0.99984 0.99855 1.00000
  V2 V 0.74429 0.25571 0.69822 1.00000
  S1 S 0.89028 0.10972 0.56031 1.00000
  S2 S 0.11274 0.88726 0.44896 1.00000
  S3 S 0.63583 0.36417 0.97140 1.00000
  S4 S 0.36455 0.63545 0.02190 1.00000
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